Determination of electronic properties of heterojunction material MoS 2 /Graphene in C atom vacancy defect conditions using DFT calculations

Abstract The electronic properties of the MoS 2 /graphene heterojunction material with carbon atom vacancies, as studied in this work, have been analyzed through density functional theory (DFT) calculations. The carbon atom vacancy defect in the MoS 2 /graphene bilayer system affects the electronic and magnetic properties, which are characterized by a semimetallic behavior with an energy bandgap of about 0.75 eV, and the system occurs in a localized state, resulting in a local magnetic moment, which is known to be 1.92µ B /supercell. There is an asymmetry between the conduction and valence bands, which is indicative of the interlayer hybridization interactions and the influence of defects. The carbon atom vacancies in this study tend to shift the Fermi level towards the conduction band, increasing the number of charge carriers. Thus, the turn out of imperfections in the MoS 2 /graphene heterojunction can increase the availability of electrons and has the potential to act as a catalyst in hydrogen production.